[ase-users] ASE - QE - Tutorials

[Michael Joseph Waters]

Hi Naresh,

It looks like QE crashed with a segmentation fault. ASE seems to understand this and is telling you with "QE returned an error:"

Start with looking at the QE output.

Best,
-Mike
________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of naresh kumar via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Thursday, October 22, 2020 3:04 PM
To: ase-users <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] ASE - QE - Tutorials

Hi,
I am a newbee to ASE.

I am trying to execute the NaCl.py on ASE tutorial. Here is the input file.
import ase
from ase.build import bulk
from ase.calculators.espresso import Espresso
from ase.constraints import UnitCellFilter
from ase.optimize import LBFGS

pseudopotentials = {'Na': 'Na_pbe_v1.5.uspp.F.UPF0',
                                  'Cl': 'Cl_pbe_v1.4.uspp.F.UPF'}

rocksalt = bulk('NaCl', crystalstructure='rocksalt', a=6.0)
calc = Espresso(pseudo_dir='$HOME/QE/qe-6.5/pseudo', tstress=True, tprnfor=True, kpts=(3,3,3))
rocksalt.calc = calc

ucf = UnitCellFilter(rocksalt)
opt = LBFGS(ucf)
opt.run(fmax=0.005)

print((8*rocksalt.get_volume()/len(rocksalt))**(1.0/3.0))

However, i get segmentation fault error as shown below

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x2B1A6FF73697
#1  0x2B1A6FF73CDE
#2  0x2B1A705F63FF
#3  0x2B1A70033020
#4  0x2B1A700336D3
#5  0x84FBD1 in test_input_xml_ at test_input_file.f90:22
#6  0x79553B in __open_close_input_file_MOD_open_input_file at open_close_input_file.f90:95
#7  0x6E7106 in __read_input_MOD_read_input_file at read_input.f90:47
#8  0x40923A in MAIN__ at pwscf.f90:102
/bin/sh: line 1: 27034 Segmentation fault      /$HOME/QE/qe-6.5/PW/src/pw.x -in espresso.pwi > espresso.pwo
Traceback (most recent call last):
  File "NaCl.py", line 17, in <module>
    opt = LBFGS(ucf)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/optimize/lbfgs.py", line 68, in __init__
    force_consistent=force_consistent)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/optimize/optimize.py", line 214, in __init__
    self.set_force_consistent()
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/optimize/optimize.py", line 289, in set_force_consistent
    self.atoms.get_potential_energy(force_consistent=True)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/constraints.py", line 1991, in get_potential_energy
    force_consistent=force_consistent)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/atoms.py", line 672, in get_potential_energy
    self, force_consistent=force_consistent)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/calculators/calculator.py", line 618, in get_potential_energy
    energy = self.get_property('energy', atoms)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/calculators/calculator.py", line 66 self.calculate(atoms, [name], system_changes)
  File "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/calculators/calculator.py", line 834, in calculate
    .format(self.name<https://urldefense.com/v3/__http://self.name/__;!!Dq0X2DkFhyF93HkjWTBQKhk!G6jQxH_f0fSWP3J7m7UJtjKgSG6gHCoYLZK9FFkeSYA7gGBmGH1Q_0UaQ8WWIs5LlLo2acol5W--$>, path, errorcode))
ase.calculators.calculator.CalculationFailed: espresso in /$HOME/ASE/test-examples/QE returned an error: 1398, in get_property

Could you please kindly let me know how to proceed.

Thanks,
Naresh
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